Mechanism discovery, 300
Metal-Centered (MC) states, 260
Metal-ligand bonding, 410, 505
Metalloenzyme, 36, 40, 440, 442, 444, 447,
452, 464, 503, 508
Metal-organic framework (MOF), 464, 467,
478, 480, 481, 483, 484
Metal-to-Ligand Charge Transfer (MLCT),
102, 104, 188, 227, 233, 234, 240–242,
252, 260, 264, 268
Methanol dehydrogenase (MDH), 487
Methanotrophic microorganisms, 488
Methylcobalamin, 219, 221, 222, 225, 240
Methylotrophic microorganisms, 488
Microkinetic modeling, 311
Mixed-valence complexes, 421, 422
Mo–Cu carbon monoxide dehydrogenase, 474
Model building, 272, 303, 506
Model complex, 46
Molecular dynamics, 80, 265, 269, 272, 276,
299, 442, 503, 513, 515
Molecular electrostatic potential, 80, 82, 83
Molecular orbital theory, 465
Molybdacyclobutane, 334–336
Molybdenum alkoxides, 424
Molybdenum (Mo), 386, 487
Molybdenum oxide, 330, 331, 338
Monte Carlo, 96, 267, 508, 513
Morita-Baylis-Hillman reaction, 303, 305, 306,
308
Mössbauer spectroscopy, 166–168, 173
Multiconfigurational methods, 116
Multiplet splittings, 200, 205, 207
Multisite Langmuir isotherm, 369
N
Natural Bond Orbital (NBO), 491
Natural orbitals for chemical valence (NOCV),
67, 371, 372, 428
Neptunium, 122, 146, 151
Neutron diffraction, 509
NEVPT2 method, 48, 96, 105, 111, 116, 176
Nickel, 36, 46, 51, 53, 54, 56, 77, 161, 170,
172, 177, 473
Nitrogenase, 37, 162, 164, 507
Nitrotriacetic acid (NTA), 65, 70
Non-Covalent Index (NCI), 65, 67–69, 75, 80
Non-covalent interactions, 65–67, 70, 74, 77,
86
Non-Heisenberg behavior, 114
Nonheme iron, 420, 447
Non-heme oxygenase, 507
Nuclear magnetic resonance
(NMR) spectroscopy, 36
Nucleophilic addition, 293, 302, 304, 491, 496
O
Open data, 489
Optimization, 93
Orbital entanglement, 98, 116, 144
Orbital localization, 98
Orbital optimization, 96
Orbital-pair mutual information, 3, 82, 146,
147, 152, 454
Organocatalysis, 289
Osmium, 268
Our own n-layered integrated molecular orbital
and molecular mechanics method
(ONIOM, 316, 320, 321, 332–334, 349,
372, 443, 466, 473, 474, 514
Oxidation state, 163
Oxygen activation, 514
Oxygen Evolving Complex (OEC), 99 See also
Photosystem II
P
3,4,9,10-perylenetetracarboxylic dianhydride
(PTCDA), 366
P450, 426, 431, 449, 464, 474
Pair Coupled Cluster Doubles method (pCCD),
137
Palladium, 300–303
Partial Hessian Fitting (PHF), 482 See also
Hessian fitting
Periodicity, 54, 496
Periodic model, 315, 317, 322, 325, 332, 335
Phillips catalyst, 318, 321, 323, 325–328, 330,
337
Photoelectron spectroscopy (PES), 194
Photoluminescence quantum yields (PLQY),
264
Photosystem II, 37, 99, 106, 163, 169, 201
Physical organic chemistry, 290
Platinum, 268
pKa, 309, 509–511, 513
Poisson-Boltzmann equation, 513
Polarizable Continuum Model (PCM), 190,
266, 292, 412
Post Hartree-Fock, 47, 48, 98, 320
Post-hoc rationalizations, 308
Potential energy surface, 13, 449
Praseodymium, 356
Protein data bank modification, 505
Proton shuttle, 305
530
Index
Metal-Centered (MC) states, 260
Metal-ligand bonding, 410, 505
Metalloenzyme, 36, 40, 440, 442, 444, 447,
452, 464, 503, 508
Metal-organic framework (MOF), 464, 467,
478, 480, 481, 483, 484
Metal-to-Ligand Charge Transfer (MLCT),
102, 104, 188, 227, 233, 234, 240–242,
252, 260, 264, 268
Methanol dehydrogenase (MDH), 487
Methanotrophic microorganisms, 488
Methylcobalamin, 219, 221, 222, 225, 240
Methylotrophic microorganisms, 488
Microkinetic modeling, 311
Mixed-valence complexes, 421, 422
Mo–Cu carbon monoxide dehydrogenase, 474
Model building, 272, 303, 506
Model complex, 46
Molecular dynamics, 80, 265, 269, 272, 276,
299, 442, 503, 513, 515
Molecular electrostatic potential, 80, 82, 83
Molecular orbital theory, 465
Molybdacyclobutane, 334–336
Molybdenum alkoxides, 424
Molybdenum (Mo), 386, 487
Molybdenum oxide, 330, 331, 338
Monte Carlo, 96, 267, 508, 513
Morita-Baylis-Hillman reaction, 303, 305, 306,
308
Mössbauer spectroscopy, 166–168, 173
Multiconfigurational methods, 116
Multiplet splittings, 200, 205, 207
Multisite Langmuir isotherm, 369
N
Natural Bond Orbital (NBO), 491
Natural orbitals for chemical valence (NOCV),
67, 371, 372, 428
Neptunium, 122, 146, 151
Neutron diffraction, 509
NEVPT2 method, 48, 96, 105, 111, 116, 176
Nickel, 36, 46, 51, 53, 54, 56, 77, 161, 170,
172, 177, 473
Nitrogenase, 37, 162, 164, 507
Nitrotriacetic acid (NTA), 65, 70
Non-Covalent Index (NCI), 65, 67–69, 75, 80
Non-covalent interactions, 65–67, 70, 74, 77,
86
Non-Heisenberg behavior, 114
Nonheme iron, 420, 447
Non-heme oxygenase, 507
Nuclear magnetic resonance
(NMR) spectroscopy, 36
Nucleophilic addition, 293, 302, 304, 491, 496
O
Open data, 489
Optimization, 93
Orbital entanglement, 98, 116, 144
Orbital localization, 98
Orbital optimization, 96
Orbital-pair mutual information, 3, 82, 146,
147, 152, 454
Organocatalysis, 289
Osmium, 268
Our own n-layered integrated molecular orbital
and molecular mechanics method
(ONIOM, 316, 320, 321, 332–334, 349,
372, 443, 466, 473, 474, 514
Oxidation state, 163
Oxygen activation, 514
Oxygen Evolving Complex (OEC), 99 See also
Photosystem II
P
3,4,9,10-perylenetetracarboxylic dianhydride
(PTCDA), 366
P450, 426, 431, 449, 464, 474
Pair Coupled Cluster Doubles method (pCCD),
137
Palladium, 300–303
Partial Hessian Fitting (PHF), 482 See also
Hessian fitting
Periodicity, 54, 496
Periodic model, 315, 317, 322, 325, 332, 335
Phillips catalyst, 318, 321, 323, 325–328, 330,
337
Photoelectron spectroscopy (PES), 194
Photoluminescence quantum yields (PLQY),
264
Photosystem II, 37, 99, 106, 163, 169, 201
Physical organic chemistry, 290
Platinum, 268
pKa, 309, 509–511, 513
Poisson-Boltzmann equation, 513
Polarizable Continuum Model (PCM), 190,
266, 292, 412
Post Hartree-Fock, 47, 48, 98, 320
Post-hoc rationalizations, 308
Potential energy surface, 13, 449
Praseodymium, 356
Protein data bank modification, 505
Proton shuttle, 305
530
Index